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GPU acceleration
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@ -1,2 +1,2 @@
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hartree_fock
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hartree_fock
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utils_cc
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utils_cc_gpu
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@ -124,17 +124,26 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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// cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
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// cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
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for (size_t beta=iblock ; beta<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++beta) {
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for (size_t bet=iblock ; bet<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++bet) {
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for (size_t b=0 ; b<nV ; ++b) {
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cublasDcopy(handle, nV, &(d_tmpB1[nV*(beta-iblock + BLOCK_SIZE*b)]), 1,
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alpha = 1.0;
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&(d_B1[nV*(b + nV*(beta-iblock))]),1);
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beta = 0.0;
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A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
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B = d_tmpB1; ldb = nV;
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C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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// for (size_t b=0 ; b<nV ; ++b) {
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/*
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cublasDcopy(handle, nV, &(d_tmpB1[nV*(bet-iblock + BLOCK_SIZE*b)]), 1,
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&(d_B1[nV*(b + nV*(bet-iblock))]),1);
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*/
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/*
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/*
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for (size_t a=0 ; a<nV ; ++a) {
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for (size_t a=0 ; a<nV ; ++a) {
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B1[a + nV*(b + nV*(beta-iblock))] =
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B1[a + nV*(b + nV*(bet-iblock))] =
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tmpB1[a + nV*(beta-iblock + BLOCK_SIZE*b)];
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tmpB1[a + nV*(bet-iblock + BLOCK_SIZE*b)];
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}
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}
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*/
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*/
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}
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// }
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}
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}
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// cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);
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// cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);
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